5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid

C10H18O6 — CID 123687139

IUPAC5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)OC(CO)CO)C(=O)O
InChIInChI=1S/C10H18O6/c1-6(9(13)14)3-7(2)10(15)16-8(4-11)5-12/h6-8,11-12H,3-5H2,1-2H3,(H,13,14)
InChIKeyJXLXULVIJWIQBJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.37
Rot. Bonds7

About 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid

5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 123687139) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID123687139
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)OC(CO)CO)C(=O)O
InChIInChI=1S/C10H18O6/c1-6(9(13)14)3-7(2)10(15)16-8(4-11)5-12/h6-8,11-12H,3-5H2,1-2H3,(H,13,14)
InChIKeyJXLXULVIJWIQBJ-UHFFFAOYSA-N
XLogP-0.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
CID 88594722
4-amino-2-methylpentanoic acid
CID 22105024
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
4-acetyloxy-2-methylpentanoic acid
CID 172684875
4-(aminomethyl)-2-methylhexanoic acid
CID 177106642
5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 139447494
1,5-diaminopentan-3-yl 2-methylbutanoate
CID 88947766
(2S,4S,6R)-6-amino-2,4-dimethylheptanoic acid
CID 94036784
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid (CID 123687139) is 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid is CC(CC(C)C(=O)OC(CO)CO)C(=O)O.
What is the InChIKey of 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is JXLXULVIJWIQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-6(9(13)14)3-7(2)10(15)16-8(4-11)5-12/h6-8,11-12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid?
5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 123687139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).